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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3064 134 A1g 2930  
2 A1g 2974 122 A1g 2852  
3 A1g 1497 32 A1g 1465  
4 A1g 1143 -14 A1g 1157  
5 A1g 775 -27 A1g 802  
6 A1g 323 -60 A1g 383  
7 A1u 1354 -29 A1u 1383  
8 A1u 1103 -54 A1u 1157  
9 A1u 1069 12 A1u 1057  
10 A2g 1301 -136 A2g 1437  
11 A2g 1040 -50 A2g 1090  
12 A2u 3079 164 A2u 2915  
13 A2u 2972 112 A2u 2860  
14 A2u 1480 43 A2u 1437  
15 A2u 980 -50 A2u 1030  
16 A2u 485 -38 A2u 523  
17 Eg 3072 142 Eg 2930  
18 Eg 2971 74 Eg 2897  
19 Eg 1477 34 Eg 1443  
20 Eg 1357 10 Eg 1347  
21 Eg 1239 -27 Eg 1266  
22 Eg 1007 -20 Eg 1027  
23 Eg 765 -20 Eg 785  
24 Eg 396 -30 Eg 426  
25 Eu 3065 132 Eu 2933  
26 Eu 2972 109 Eu 2863  
27 Eu 1485 28 Eu 1457  
28 Eu 1349 -6 Eu 1355  
29 Eu 1235 -26 Eu 1261  
30 Eu 885 -22 Eu 907  
31 Eu 845 -18 Eu 863  
32 Eu 201 -47 Eu 248  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.